lithium(1+) ion 4-oxopent-2-en-2-olate

• ChemBase ID: 112633
• Molecular Formular: C5H7LiO2
• Molecular Mass: 106.04888
• Monoisotopic Mass: 106.06060901
• SMILES: [Li+].C/C(=C/C(=O)C)/[O-]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[Li+]
• InChI: InChI=1S/C5H8O2.Li/c1-4(6)3-5(2)7;/h3,6H,1-2H3;/q;+1/p-1
• InChIKey: JTEOOCAGEXVCBQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 4-oxopent-2-en-2-olate; lithium(1+) ion (2Z)-4-oxopent-2-en-2-olate
• IUPAC Traditional name: lithium(1+) ion 4-oxopent-2-en-2-olate; LithoTab 4-oxopent-2-en-2-olate; lithium(1+) ion (2Z)-4-oxopent-2-en-2-olate
• Synonyms: Li(acac); 2,4-Pentanedione lithium derivative; Acetylacetone lithium derivative; Lithium acetylacetonate; LITHIUM ACETYLACETONATE; Lithium acetylacetonate; Lithium 2,4-pentanedionate; 2,4-戊二酮 锂衍生物; 乙酰丙酮锂衍生物; 乙酰丙酮锂

Database IDs

• CAS Number: 19185-99-0; 18115-70-3
• EC Number: 242-008-9
• MDL Number: MFCD00013496
• Beilstein Number: 4575087
• PubChem SID: 162097452; 24865838
• PubChem CID: 5369849

CALCULATED PROPERTIES

• Acid pKa: 9.890059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34448203
• LogD (pH = 7.4): 0.34309724
• Log P: 0.3444997
• Molar Refractivity: 39.1896 cm^3
• Polarizability: 10.113493 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline; solid
• Melting Point: 250 °C (dec.)(lit.); ca 250°Cdec

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 63-20/21/22-36/37/38
• Safety Statements: 26-36/37/39; 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335-H361
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99.5%
• Linear Formula: CH3COCH=C(OLi)CH3

DETAILS

MP Biomedicals - 05225069

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 413046

Packaging
25 g in glass bottle